tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C30H35ClFN5O6 — CID 164546069

IUPACtert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(-c3cncc(NC(=O)CCN(CCO)CCO)c3)cc(-c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C30H35ClFN5O6/c1-30(2,3)43-29(41)37-10-13-42-27-22(16-25(35-28(27)37)23-15-20(31)4-5-24(23)32)19-14-21(18-33-17-19)34-26(40)6-7-36(8-11-38)9-12-39/h4-5,14-18,38-39H,6-13H2,1-3H3,(H,34,40)
InChIKeyJWZNDOLBSKPZNK-UHFFFAOYSA-N
MW616.09 g/mol
LogP4.35
Rot. Bonds10

About tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 164546069) has the molecular formula C30H35ClFN5O6 and a molecular weight of 616.09 g/mol. Its IUPAC name is tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID164546069
Molecular FormulaC30H35ClFN5O6
Molecular Weight616.09 g/mol
Exact Mass615.23
IUPAC Nametert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(-c3cncc(NC(=O)CCN(CCO)CCO)c3)cc(-c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C30H35ClFN5O6/c1-30(2,3)43-29(41)37-10-13-42-27-22(16-25(35-28(27)37)23-15-20(31)4-5-24(23)32)19-14-21(18-33-17-19)34-26(40)6-7-36(8-11-38)9-12-39/h4-5,14-18,38-39H,6-13H2,1-3H3,(H,34,40)
InChIKeyJWZNDOLBSKPZNK-UHFFFAOYSA-N
XLogP4.35
TPSA137.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.09
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate with MolForge

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Related Compounds

6-(5-chloro-2-fluorophenyl)-8-[5-[3-[methyl(oxetan-3-yl)amino]propanoylamino]-3-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid
CID 174224339
tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate
CID 164546145
N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide
CID 164546138
tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 167135181
tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 142478107
5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 164546113
CID 175896370
CID 175896370
N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(dimethylamino)propanamide
CID 171419239
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
N-(3-chlorophenyl)-3-[2-hydroxyethyl(3-hydroxypropyl)amino]propanamide
CID 111112461
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 164546069) is tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(-c3cncc(NC(=O)CCN(CCO)CCO)c3)cc(-c3cc(Cl)ccc3F)nc21.
What is the InChIKey of tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is JWZNDOLBSKPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O6/c1-30(2,3)43-29(41)37-10-13-42-27-22(16-25(35-28(27)37)23-15-20(31)4-5-24(23)32)19-14-21(18-33-17-19)34-26(40)6-7-36(8-11-38)9-12-39/h4-5,14-18,38-39H,6-13H2,1-3H3,(H,34,40).
What are the key properties of tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 616.09 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-pyridinyl]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 164546069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).